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[ CAS No. 79917-90-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 79917-90-1
Chemical Structure| 79917-90-1
Structure of 79917-90-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 79917-90-1 ]

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Product Citations

Product Details of [ 79917-90-1 ]

CAS No. :79917-90-1 MDL No. :MFCD03095425
Formula : C8H15ClN2 Boiling Point : -
Linear Structure Formula :C4H9NC2H2N(CH3)CHCl InChI Key :FHDQNOXQSTVAIC-UHFFFAOYSA-M
M.W : 174.67 Pubchem ID :2734161
Synonyms :

Calculated chemistry of [ 79917-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 8.81 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.29
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : -1.88
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : -0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.69 mg/ml ; 0.00395 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.98 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.55
Solubility : 4.95 mg/ml ; 0.0283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 79917-90-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H315-H319-H401 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 79917-90-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 79917-90-1 ]

[ 79917-90-1 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 33454-82-9 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
  • 2
  • [ 2926-30-9 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
  • 3
  • [ 1493-13-6 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
  • 6
  • [ 2923-28-6 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
  • 7
  • [ 532-02-5 ]
  • [ 79917-90-1 ]
  • 1-butyl-3-methylimidazolium 2-naphthalenesulfonate [ No CAS ]
  • 8
  • [ 2386-53-0 ]
  • [ 79917-90-1 ]
  • 1-butyl-3-methylimidazolium dodecylsulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; for 15.0h; 1-Butyl-3-methylimidazolium chloride ([C4mim]Cl) was freshly prepared according to the procedures reported previously [14].1-Butyl-3-methylimidazolum dodecanesulfonate ([C4mim][C12SO3]) was obtained by ion exchange reaction of [C4mim]Cl and sodiumdodecylsulfonate. [C4mim]Cl and sodium 1-dodecanesulfonate were stirred in dichloromethane at room temperature for 15 h, and the precipitation was removed by filtration. Then the organic phase was washed with water until the water was chloride-free (tested by titration with AgNO3 from an acidic aqueous solution). The final product was dried in vacuum for 48 h at 55 C.
  • 9
  • [ 2926-27-4 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 60℃; for 48h;Reflux; [bmim]OTf adopts two-step synthesis and the specific operation process are as follows: (1) The synthesis of [bmim]Cl: Molar ratio of N-methyl imidazole to chlorobutane 1:1 were mixed in a dry 250 ml flask with condensing facility, then heated with stirring for 48 h under 70 C. After reaction, reactants were washed for three times using ethyl acetate, and then streamed to remove ethyl acetate at 80 C. Finally, the pale yellow viscous liquid [bmim]Cl was obtained. (2) The synthesis of [bmim]OTf: Molar ratio of potassium trifluoromethanesulfonate to [bmim]Cl 1:1 were mixed, using dichloromethane as solvent, reflux condensation for 48 h under 60 C. After removing the dichloromethane by reduced pressure distillation at 40 C, the milky viscous liquid [bmim]OTf is obtained finally.
In water; at 20℃; for 24h; 8.25 g of the above-mentioned ionic liquid,KCF3SO39.4g were dissolved in 20 mL of water, respectively,Room temperature reaction 24h,Adding dichloroethane to remove water,The dichloroethane was removed under reduced pressure,80 vacuum drying 12h,The ionic liquid [Bmim] CF3SO3.
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